MMsINC Database Search


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MMsINC code: MMs01975805

Type: Ionized
Formula: C₁₇H₁₆NO₅-

SMILES:

O(C)c1ccccc1NC(=O)c1ccc(OC(C(=O)[O-])C)cc1

InChI:

InChI=1/C17H17NO5/c1-11(17(20)21)23-13-9-7-12(8-10-13)16(19)18-14-5-3-4-6-15(14)22-2/h3-11H,1-2H3,(H,18,19)(H,20,21)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6314 kcal/mol

Physical Properties
Molecular Weight: 314.317 g/mol	logS: -4.03913	SlogP: 1.4647	Reactive groups: 0

Topological Properties
Globularity: 0.0393695	Sterimol/B1: 2.04437	Sterimol/B2: 4.68177	Sterimol/B3: 4.83259
Sterimol/B4: 5.04062	Sterimol/L: 17.7611

Surface and Volume Properties
Accessible surface: 569.118	Positive charged surface: 332.907	Negative charged surface: 236.211	Volume: 294.75
Hydrophobic surface: 420.213	Hydrophilic surface: 148.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01975804
IFLAB-ZINC00148423